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MMsINC code: MMs02412662

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

O1C(C)C(O)C(O)C(O)C1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H16N2O6/c1-4-3-13(11(18)12-9(4)17)10-8(16)7(15)6(14)5(2)19-10/h3,5-8,10,14-16H,1-2H3,(H,12,17,18)/t5-,6+,7+,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0463 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: -0.21581	SlogP: -1.7305	Reactive groups: 0

Topological Properties
Globularity: 0.111821	Sterimol/B1: 2.78067	Sterimol/B2: 2.97658	Sterimol/B3: 3.82239
Sterimol/B4: 6.24302	Sterimol/L: 12.2828

Surface and Volume Properties
Accessible surface: 449.765	Positive charged surface: 306.198	Negative charged surface: 143.567	Volume: 233
Hydrophobic surface: 215.176	Hydrophilic surface: 234.589

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.